Structure of PDB 5e2j Chain A Binding Site BS01

Receptor Information
>5e2j Chain A (length=530) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGGN
WYVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLCG
VVLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPAA
KAVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTMQ
DPATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAHA
ALVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAEL
RDELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDYL
RTPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSNM
VLLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQR
PVRHPHHRPSVAADVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAYI
DHQDSYSTNEVAVYWNSPAVFVIAALLEAR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5e2j Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e2j Polarity Alteration of a Calcium Site Induces a Hydrophobic Interaction Network and Enhances Cel9A Endoglucanase Thermostability.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D302 E304 D307 E308 A344
Binding residue
(residue number reindexed from 1)		D297 E299 D302 E303 A339
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 D146 Y300 E515
Catalytic site (residue number reindexed from 1) D138 D141 Y295 E510
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030245 cellulose catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5e2j, PDBe:5e2j, PDBj:5e2j
PDBsum5e2j
PubMed26729722
UniProtQ9AJS0

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